Chemoinformaics analysis of citrusoside B
Molecular Weight | 720.765 | nRot | 16 |
Heavy Atom Molecular Weight | 672.381 | nRig | 25 |
Exact Molecular Weight | 720.299 | nRing | 4 |
Solubility: LogS | -3.489 | nHRing | 3 |
Solubility: LogP | 3.182 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 99 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 51 | No. of Aromatic Carbocycles | 1 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 36 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 13 |
No. of Oxygen atom | 15 | No. of Arom Bond | 15 |
nHA | 15 | APOL | 104.156 |
nHD | 5 | BPOL | 62.9099 |
QED | 0.081 |
Synth | 5.117 |
Natural Product Likeliness | 1.803 |
NR-PPAR-gamma | 0.831 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.037 |
Pgp-sub | 0.992 |
HIA | 0.752 |
CACO-2 | -5.28 |
MDCK | 0.000175785 |
BBB | 0.09 |
PPB | 0.675202 |
VDSS | 0.727 |
FU | 0.114056 |
CYP1A2-inh | 0.011 |
CYP1A2-sub | 0.075 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.147 |
CYP2c9-inh | 0.031 |
CYP2c9-sub | 0.275 |
CYP2d6-inh | 0.008 |
CYP2d6-sub | 0.11 |
CYP3a4-inh | 0.167 |
CYP3a4-sub | 0.247 |
CL | 4.146 |
T12 | 0.279 |
hERG | 0.023 |
Ames | 0.029 |
ROA | 0.485 |
SkinSen | 0.012 |
Carcinogencity | 0.589 |
EI | 0.005 |
Respiratory | 0.003 |
NR-Aromatase | 0.735 |
Antiviral | Yes |
Prediction | 0.699588 |